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Distinct Diffusion in Binary Mixtures Confined in Slit Graphite Pores

Kamala, CR and Ayappa, KG and Yashonath, S (2004) Distinct Diffusion in Binary Mixtures Confined in Slit Graphite Pores. In: Journal of Physical Chemistry B, 108 (14). pp. 4411-4421.

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Official URL: http://pubs.acs.org/doi/abs/10.1021/jp036291q


Distinct diffusion coefficients in the barycentric reference frame for equimolar binary mixtures confined in slit-shaped graphite pores have been evaluated using equilibrium molecular dynamics simulations. In all mixtures the ratio of the interaction energies and mass ratios are similar to those of a Xe-Ar mixture with $\sigma_{22}/\sigma_{11}$ varied between 1 and 1.4. When $\sigma_{22}/\sigma_{11}$ = 1.0 both species adsorb in similar layers in the pore and the distinct diffusion is positive. As $\sigma_{22}/\sigma_{11}$ is increased, the distinct diffusion is found to become progressively more negative. This increasing associative tendency as $\sigma_{22}/\sigma_{11}$ is increased is predominantly due to the formation of distinct layers by individual species. In-plane pair correlation functions also reveal the increased association between unlike species with increasing $\sigma_{22}/\sigma_{11}.$ The Xe-Ar mixture is observed to be associative, with negative values of the distinct diffusion when the fluid forms two layers in the pore. At smaller pore widths, where only a single layer is accommodated, the mixture is weakly dissociative. Simulations with a non-Lorentz- Berthelot mixture were carried out to illustrate the effect of the interaction between unlike species.

Item Type: Journal Article
Publication: Journal of Physical Chemistry B
Publisher: American Chemical Society
Additional Information: Copyright of this article belongs to American Chemical Society.
Department/Centre: Division of Interdisciplinary Sciences > Supercomputer Education & Research Centre
Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Division of Mechanical Sciences > Chemical Engineering
Date Deposited: 25 May 2006
Last Modified: 01 Mar 2012 10:14
URI: http://eprints.iisc.ac.in/id/eprint/6818

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